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All results from a given calculation for CHONH2 (formamide)

using model chemistry: mPW1PW91/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes Planar 1A'
1 2 no Non-Planar 1A

Conformer 1 (Planar)

Jump to S1C2
Energy calculated at mPW1PW91/6-31G
 hartrees
Energy at 0K-169.790523
Energy at 298.15K-169.794591
HF Energy-169.790523
Nuclear repulsion energy70.651094
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at mPW1PW91/6-31G
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
1 A' 3790 3587 37.24      
2 A' 3644 3449 35.20      
3 A' 3060 2896 95.95      
4 A' 1778 1683 351.22      
5 A' 1685 1595 48.96      
6 A' 1446 1368 15.72      
7 A' 1320 1249 99.77      
8 A' 1093 1034 2.55      
9 A' 572 542 12.30      
10 A" 1064 1007 0.00      
11 A" 696 659 244.42      
12 A" 556 526 188.22      

Unscaled Zero Point Vibrational Energy (zpe) 10351.0 cm-1
Scaled (by 0.9466) Zero Point Vibrational Energy (zpe) 9798.2 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at mPW1PW91/6-31G
ABC
2.42634 0.37230 0.32277

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.422 0.000
O2 1.218 0.204 0.000
N3 -0.959 -0.541 0.000
H4 -0.414 1.440 0.000
H5 -0.685 -1.510 0.000
H6 -1.937 -0.312 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.23761.35921.09852.05042.0716
O21.23762.30102.04702.56183.1972
N31.35922.30102.05481.00691.0046
H41.09852.04702.05482.96272.3219
H52.05042.56181.00692.96271.7325
H62.07163.19721.00462.32191.7325

picture of formamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.386 C1 N3 H6 121.691
O2 C1 N3 124.708 O2 C1 H4 122.268
N3 C1 H4 113.024 H5 N3 H6 118.923
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.355      
2 O -0.458      
3 N -0.749      
4 H 0.143      
5 H 0.359      
6 H 0.350      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -4.187 -0.631 0.000 4.234
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.370 -0.021 0.000
y -0.021 -14.486 0.000
z 0.000 0.000 -18.639
Traceless
 xyz
x -1.808 -0.021 0.000
y -0.021 4.019 0.000
z 0.000 0.000 -2.211
Polar
3z2-r2-4.421
x2-y2-3.885
xy-0.021
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.170 0.254 0.000
y 0.254 3.001 0.000
z 0.000 0.000 1.193


<r2> (average value of r2) Å2
<r2> 41.326
(<r2>)1/2 6.429

Conformer 2 (Non-Planar)

Jump to S1C1
Energy calculated at mPW1PW91/6-31G
 hartrees
Energy at 0K-169.790519
Energy at 298.15K-169.794585
HF Energy-169.790519
Nuclear repulsion energy70.648549
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at mPW1PW91/6-31G
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
1 A 3791 3588 37.26      
2 A 3644 3450 35.24      
3 A 3059 2896 95.70      
4 A 1777 1682 351.77      
5 A 1684 1594 47.91      
6 A 1445 1368 15.65      
7 A 1320 1250 99.98      
8 A 1092 1033 2.50      
9 A 1064 1007 0.00      
10 A 697 660 245.73      
11 A 572 541 12.32      
12 A 552 523 186.88      

Unscaled Zero Point Vibrational Energy (zpe) 10348.5 cm-1
Scaled (by 0.9466) Zero Point Vibrational Energy (zpe) 9795.9 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at mPW1PW91/6-31G
ABC
2.42516 0.37234 0.32278

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-31G

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.151 0.395 0.000
O2 -1.210 -0.246 0.000
N3 1.089 -0.161 -0.000
H4 -0.132 1.493 -0.001
H5 1.180 -1.164 0.000
H6 1.921 0.402 0.001

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.23791.35901.09862.04992.0722
O21.23792.30092.04672.56073.1976
N31.35902.30092.05581.00701.0044
H41.09862.04672.05582.96332.3247
H52.04992.56071.00702.96331.7319
H62.07223.19761.00442.32471.7319

picture of formamide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.342 C1 N3 H6 121.789
O2 C1 N3 124.682 O2 C1 H4 122.203
N3 C1 H4 113.114 H5 N3 H6 118.868
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.355      
2 O -0.458      
3 N -0.749      
4 H 0.144      
5 H 0.359      
6 H 0.350      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  4.136 0.912 0.003 4.236
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.880 -1.289 0.006
y -1.289 -14.972 0.000
z 0.006 0.000 -18.639
Traceless
 xyz
x -1.075 -1.289 0.006
y -1.289 3.287 0.000
z 0.006 0.000 -2.213
Polar
3z2-r2-4.425
x2-y2-2.908
xy-1.289
xz0.006
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.190 0.201 0.000
y 0.201 2.981 -0.000
z 0.000 -0.000 1.193


<r2> (average value of r2) Å2
<r2> 41.325
(<r2>)1/2 6.428